5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile

C18H33N3 — CID 106804026

IUPAC5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile
SMILESCCNC(C#N)(CC)CCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H33N3/c1-3-18(15-19,20-4-2)12-8-14-21-13-7-10-16-9-5-6-11-17(16)21/h16-17,20H,3-14H2,1-2H3/t16-,17-,18?/m1/s1
InChIKeyDDDNCEBGDOUERL-OWZOALSMSA-N
MW291.48 g/mol
LogP3.70
Rot. Bonds7

About 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile

5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile (PubChem CID 106804026) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile.

Molecular Properties

Compound Name5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile
PubChem CID106804026
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC Name5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile
SMILESCCNC(C#N)(CC)CCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H33N3/c1-3-18(15-19,20-4-2)12-8-14-21-13-7-10-16-9-5-6-11-17(16)21/h16-17,20H,3-14H2,1-2H3/t16-,17-,18?/m1/s1
InChIKeyDDDNCEBGDOUERL-OWZOALSMSA-N
XLogP3.70
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile?
The IUPAC name of 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile (CID 106804026) is 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile.
What is the SMILES notation for 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile?
The canonical SMILES for 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile is CCNC(C#N)(CC)CCCN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile?
The InChIKey is DDDNCEBGDOUERL-OWZOALSMSA-N. The full InChI is InChI=1S/C18H33N3/c1-3-18(15-19,20-4-2)12-8-14-21-13-7-10-16-9-5-6-11-17(16)21/h16-17,20H,3-14H2,1-2H3/t16-,17-,18?/m1/s1.
What are the key properties of 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile?
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile has a molecular weight of 291.48 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile is sourced from PubChem (CID 106804026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).